ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

C15H16F2N2O2S — CID 59625687

IUPACethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1
InChIInChI=1S/C15H16F2N2O2S/c1-2-21-13(20)10-3-4-11-12(9-10)22-14(18-11)19-7-5-15(16,17)6-8-19/h3-4,9H,2,5-8H2,1H3
InChIKeyMQRFCOPOWZZZKH-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.71
Rot. Bonds3

About ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 59625687) has the molecular formula C15H16F2N2O2S and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID59625687
Molecular FormulaC15H16F2N2O2S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nameethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1
InChIInChI=1S/C15H16F2N2O2S/c1-2-21-13(20)10-3-4-11-12(9-10)22-14(18-11)19-7-5-15(16,17)6-8-19/h3-4,9H,2,5-8H2,1H3
InChIKeyMQRFCOPOWZZZKH-UHFFFAOYSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
ethyl 2-[4-[(2,6-difluorobenzoyl)amino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390342
ethyl 2-[4-[(2,6-difluorophenyl)sulfonylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 156776619
ethyl 2-[4-[[2-(trifluoromethyl)benzoyl]amino]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 165390330
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
CID 157360583
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
ethyl 2-(azetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 138688419
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 59625687) is ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(F)(F)CC3)sc2c1.
What is the InChIKey of ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is MQRFCOPOWZZZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2S/c1-2-21-13(20)10-3-4-11-12(9-10)22-14(18-11)19-7-5-15(16,17)6-8-19/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 59625687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).